Quantum Chemical Study of Geometric Structures and Properties for AgnH2S (n = 1～10) Clusters

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摘要 The stable structures and stabilities of AgnH2S (n = 1～10) clusters have been calcu- lated using the B3P86-DFT method. The results predicate that the stable geometries of AgnH2S clusters can be got by directly adding the H2S molecule on different sites of Agn clusters. Agn clusters would like to bond with sulfur atom and the H2S molecules are partial to adsorb at the top site in the clusters. After adsorption, the structures of Agn clusters and H2S molecule keep the original structures except Ag9. The binding energy of AgnH2S is distinctly larger than that of pure Agn clusters. The second difference in energy and the HOMO and LUMO gaps of Agn and AgnH2S exhibit an obvious odd-even oscillation, which demonstrate that the stabilities of even-numbered silver clusters are relatively more stable than the neighboring odd-numbered silver clusters. Mulliken population analysis shows that charges always transfer from the H2S molecule to Agn clusters in all clusters.

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	温俊青
	徐卫峰
	刘柯阳
	陈国祥
	文振翼

关键词 ： density functional theory, AgnH2S (n = 1～10) clusters, structures, stabilities

Abstract：The stable structures and stabilities of AgnH2S (n = 1～10) clusters have been calcu- lated using the B3P86-DFT method. The results predicate that the stable geometries of AgnH2S clusters can be got by directly adding the H2S molecule on different sites of Agn clusters. Agn clusters would like to bond with sulfur atom and the H2S molecules are partial to adsorb at the top site in the clusters. After adsorption, the structures of Agn clusters and H2S molecule keep the original structures except Ag9. The binding energy of AgnH2S is distinctly larger than that of pure Agn clusters. The second difference in energy and the HOMO and LUMO gaps of Agn and AgnH2S exhibit an obvious odd-even oscillation, which demonstrate that the stabilities of even-numbered silver clusters are relatively more stable than the neighboring odd-numbered silver clusters. Mulliken population analysis shows that charges always transfer from the H2S molecule to Agn clusters in all clusters.

Key words： density functional theory AgnH2S (n = 1～10) clusters structures stabilities

收稿日期: 2013-11-26 出版日期: 2015-10-10

基金资助:This project was supported by the National Natural Science Foundation of China (11247229, 11304246), the Scientific Research
Program Fund by Shaanxi Provincial Education Department (2013JK0629), the Natural Science Basic Research Plan in Shaanxi
Province of China (2014JQ6206) and the Innovation and Entrepreneurship Training Project of Provincial College Students

通讯作者: jqwen1221@163.com E-mail: chengx@163.com

引用本文:

温俊青;徐卫峰;刘柯阳;陈国祥;文振翼. Quantum Chemical Study of Geometric Structures and Properties for AgnH2S (n = 1～10) Clusters[J]. 结构化学, 2015, 34(10): 1487-1495.
WEN Jun-Qing;XU Wei-Feng;LIU Ke-Yang;CHEN Guo-Xiang;WEN Zhen-Yi. Quantum Chemical Study of Geometric Structures and Properties for AgnH2S (n = 1～10) Clusters. CHINESE JOURNAL OF STRUCTURAL CHEMISTRY, 2015, 34(10): 1487-1495.

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http://manu30.magtech.com.cn/jghx/CN/ 或 http://manu30.magtech.com.cn/jghx/CN/Y2015/V34/I10/1487

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